[2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate

C22H20N4O6 — CID 150841440

IUPAC[2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)cc1)OC(N)=O
InChIInChI=1S/C22H20N4O6/c1-22(2,32-21(23)31)9-11-3-5-12(6-4-11)10-26-19(29)13-14(20(26)30)18(28)16-15(17(13)27)24-7-8-25-16/h3-8,24-25H,9-10H2,1-2H3,(H2,23,31)
InChIKeyWIQILWBXIRBXKX-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.79
Rot. Bonds5

About [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate

[2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate (PubChem CID 150841440) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate
PubChem CID150841440
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name[2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)cc1)OC(N)=O
InChIInChI=1S/C22H20N4O6/c1-22(2,32-21(23)31)9-11-3-5-12(6-4-11)10-26-19(29)13-14(20(26)30)18(28)16-15(17(13)27)24-7-8-25-16/h3-8,24-25H,9-10H2,1-2H3,(H2,23,31)
InChIKeyWIQILWBXIRBXKX-UHFFFAOYSA-N
XLogP0.79
TPSA157.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate with MolForge

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Related Compounds

[1-(4-iodophenyl)-2-methylpropan-2-yl] carbamate
CID 151461309
[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
CID 150441455
7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
CID 6096793
[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 175277508
[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 151464602
7-[(2,5-dimethoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
CID 6096809
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
CID 118892554
[1-(2-amino-4-methylphenyl)-2-methylpropan-2-yl] carbamate
CID 151911054
[4-[4-(hydroxymethyl)phenyl]-2-methylbutan-2-yl] carbamate
CID 151194461
[1-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151046980
[4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174502315

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate (CID 150841440) is [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate is CC(C)(Cc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)cc1)OC(N)=O.
What is the InChIKey of [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate?
The InChIKey is WIQILWBXIRBXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-22(2,32-21(23)31)9-11-3-5-12(6-4-11)10-26-19(29)13-14(20(26)30)18(28)16-15(17(13)27)24-7-8-25-16/h3-8,24-25H,9-10H2,1-2H3,(H2,23,31).
What are the key properties of [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate?
[2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate has a molecular weight of 436.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 150841440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).